UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-hydroxy-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide 3-hydroxy-N-(4-pyrrolidin-1-ylph…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.28 5.94 -53.91 1 5 -1 68 282.323 3 ↓
Mid Mid (pH 6-8) 2.28 4.94 -11.33 2 5 0 65 283.331 3 ↓
Mid Mid (pH 6-8) 2.28 6.42 -42.1 2 5 0 70 283.331 3 ↓

Analogs

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Popular Name: 6-amino-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide 6-amino-N-(4-pyrrolidin-1-ylphen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.99 5.24 -9.61 3 5 0 71 282.347 3 ↓

Analogs

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Popular Name: 4-amino-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide 4-amino-N-(4-pyrrolidin-1-ylphen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 4.38 -9.99 3 5 0 71 282.347 3 ↓
Lo Low (pH 4.5-6) 1.58 4.86 -37.44 4 5 1 72 283.355 3 ↓

Analogs

37990845
37990845
11769542
11769542

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Popular Name: 4-chloro-N-(2-methyl-4-pyrrolidin-1-yl-phenyl)pyridine-2-carboxamide 4-chloro-N-(2-methyl-4-pyrrolidi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.56 7.88 -8.84 1 4 0 45 315.804 3 ↓

Parameters Provided:

ring.id = 156254
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 156254 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=156254&filter.purchasability=annotated

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